3-[2-[[2,5-dimethyl-3-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;5-ethoxy-3-ethyl-2-[[3-[(3-ethyl-5-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium;N-ethylethanamine;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-methyl-5-phenylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;bis(4-methylbenzenesulfonate)

C114H134N7O13S10+ — CID 91107598

About 3-[2-[[2,5-dimethyl-3-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;5-ethoxy-3-ethyl-2-[[3-[(3-ethyl-5-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium;N-ethylethanamine;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-methyl-5-phenylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;bis(4-methylbenzenesulfonate)

3-[2-[[2,5-dimethyl-3-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;5-ethoxy-3-ethyl-2-[[3-[(3-ethyl-5-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium;N-ethylethanamine;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-methyl-5-phenylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;bis(4-methylbenzenesulfonate) (PubChem CID 91107598) has the molecular formula C114H134N7O13S10+ and a molecular weight of 2131.03 g/mol. Its IUPAC name is 3-[2-[[2,5-dimethyl-3-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;5-ethoxy-3-ethyl-2-[[3-[(3-ethyl-5-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium;N-ethylethanamine;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-methyl-5-phenylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;bis(4-methylbenzenesulfonate).

Molecular Properties

• Compound Name: 3-[2-[[2,5-dimethyl-3-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;5-ethoxy-3-ethyl-2-[[3-[(3-ethyl-5-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium;N-ethylethanamine;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-methyl-5-phenylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;bis(4-methylbenzenesulfonate)
• PubChem CID: 91107598
• Molecular Formula: C114H134N7O13S10+
• Molecular Weight: 2131.03 g/mol
• Exact Mass: 2128.72
• IUPAC Name: 3-[2-[[2,5-dimethyl-3-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;5-ethoxy-3-ethyl-2-[[3-[(3-ethyl-5-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium;N-ethylethanamine;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-methyl-5-phenylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;bis(4-methylbenzenesulfonate)
• SMILES: CC1=C(C=C2Sc3ccc(C)cc3N2CCCS(=O)(=O)O)CC(C)CC1=Cc1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)[O-].CCN1C(=CC2=C(C)C(=Cc3sc4ccccc4[n+]3CC)CC(c3ccccc3)C2)Sc2ccccc21.CCNCC.CCOc1ccc2sc(C=C3CC(C)CC(C=C4Sc5ccc(C)cc5[NH+]4CC)=C3C)[n+](CC)c2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C33H33N2S2.C32H38N2O6S4.C31H37N2OS2.2C7H8O3S.C4H11N/c1-4-34-28-15-9-11-17-30(28)36-32(34)21-25-19-27(24-13-7-6-8-14-24)20-26(23(25)3)22-33-35(5-2)29-16-10-12-18-31(29)37-33;1-21-7-9-29-27(17-21)33(11-5-13-43(35,36)37)31(41-29)19-25-15-23(3)16-26(24(25)4)20-32-34(12-6-14-44(38,39)40)28-18-22(2)8-10-30(28)42-32;1-7-32-26-16-20(4)10-12-28(26)35-30(32)17-23-14-21(5)15-24(22(23)6)18-31-33(8-2)27-19-25(34-9-3)11-13-29(27)36-31;2*1-6-2-4-7(5-3-6)11(8,9)10;1-3-5-4-2/h6-18,21-22,27H,4-5,19-20H2,1-3H3;7-10,17-20,23H,5-6,11-16H2,1-4H3,(H-,35,36,37,38,39,40);10-13,16-19,21H,7-9,14-15H2,1-6H3;2*2-5H,1H3,(H,8,9,10);5H,3-4H2,1-2H3/q+1;;+1;;;/p-1
• InChIKey: LLPHLWDQHJLLQS-UHFFFAOYSA-M
• XLogP: 25.21
• TPSA: 269.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2131.03
LogP ≤ 5	25.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2,5-dimethyl-3-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;5-ethoxy-3-ethyl-2-[[3-[(3-ethyl-5-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium;N-ethylethanamine;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-methyl-5-phenylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;bis(4-methylbenzenesulfonate)?

The IUPAC name of 3-[2-[[2,5-dimethyl-3-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;5-ethoxy-3-ethyl-2-[[3-[(3-ethyl-5-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium;N-ethylethanamine;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-methyl-5-phenylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;bis(4-methylbenzenesulfonate) (CID 91107598) is 3-[2-[[2,5-dimethyl-3-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;5-ethoxy-3-ethyl-2-[[3-[(3-ethyl-5-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium;N-ethylethanamine;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-methyl-5-phenylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;bis(4-methylbenzenesulfonate).

What is the SMILES notation for 3-[2-[[2,5-dimethyl-3-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;5-ethoxy-3-ethyl-2-[[3-[(3-ethyl-5-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium;N-ethylethanamine;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-methyl-5-phenylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;bis(4-methylbenzenesulfonate)?

The canonical SMILES for 3-[2-[[2,5-dimethyl-3-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;5-ethoxy-3-ethyl-2-[[3-[(3-ethyl-5-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium;N-ethylethanamine;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-methyl-5-phenylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;bis(4-methylbenzenesulfonate) is CC1=C(C=C2Sc3ccc(C)cc3N2CCCS(=O)(=O)O)CC(C)CC1=Cc1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)[O-].CCN1C(=CC2=C(C)C(=Cc3sc4ccccc4[n+]3CC)CC(c3ccccc3)C2)Sc2ccccc21.CCNCC.CCOc1ccc2sc(C=C3CC(C)CC(C=C4Sc5ccc(C)cc5[NH+]4CC)=C3C)[n+](CC)c2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 3-[2-[[2,5-dimethyl-3-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;5-ethoxy-3-ethyl-2-[[3-[(3-ethyl-5-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium;N-ethylethanamine;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-methyl-5-phenylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;bis(4-methylbenzenesulfonate)?

The InChIKey is LLPHLWDQHJLLQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H33N2S2.C32H38N2O6S4.C31H37N2OS2.2C7H8O3S.C4H11N/c1-4-34-28-15-9-11-17-30(28)36-32(34)21-25-19-27(24-13-7-6-8-14-24)20-26(23(25)3)22-33-35(5-2)29-16-10-12-18-31(29)37-33;1-21-7-9-29-27(17-21)33(11-5-13-43(35,36)37)31(41-29)19-25-15-23(3)16-26(24(25)4)20-32-34(12-6-14-44(38,39)40)28-18-22(2)8-10-30(28)42-32;1-7-32-26-16-20(4)10-12-28(26)35-30(32)17-23-14-21(5)15-24(22(23)6)18-31-33(8-2)27-19-25(34-9-3)11-13-29(27)36-31;2*1-6-2-4-7(5-3-6)11(8,9)10;1-3-5-4-2/h6-18,21-22,27H,4-5,19-20H2,1-3H3;7-10,17-20,23H,5-6,11-16H2,1-4H3,(H-,35,36,37,38,39,40);10-13,16-19,21H,7-9,14-15H2,1-6H3;2*2-5H,1H3,(H,8,9,10);5H,3-4H2,1-2H3/q+1;;+1;;;/p-1.

What are the key properties of 3-[2-[[2,5-dimethyl-3-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;5-ethoxy-3-ethyl-2-[[3-[(3-ethyl-5-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium;N-ethylethanamine;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-methyl-5-phenylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;bis(4-methylbenzenesulfonate)?

3-[2-[[2,5-dimethyl-3-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;5-ethoxy-3-ethyl-2-[[3-[(3-ethyl-5-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium;N-ethylethanamine;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-methyl-5-phenylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;bis(4-methylbenzenesulfonate) has a molecular weight of 2131.03 g/mol, XLogP of 25.21, 25 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2,5-dimethyl-3-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;5-ethoxy-3-ethyl-2-[[3-[(3-ethyl-5-methyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium;N-ethylethanamine;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-methyl-5-phenylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 91107598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).